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First‐Principles Calculations of Material Properties of CuCrZr Alloy Contacts.
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- IEEJ Transactions on Electrical & Electronic Engineering, 2024, v. 19, n. 12, p. 1916, doi. 10.1002/tee.24154
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- Article
Rhodium-catalyzed ring-opening reactions of heterobicyclic akenes with heteroarene nucleophiles: an experimental and computational investigation.
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- Canadian Journal of Chemistry, 2024, v. 102, n. 11, p. 696, doi. 10.1139/cjc-2023-0225
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- Article
Vibrational spectrum perturbations of alkanethiol self-assembled monolayers with noble gases and chlorinated species.
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- Canadian Journal of Chemistry, 2024, v. 102, n. 11, p. 682, doi. 10.1139/cjc-2023-0124
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- Article
First‐Principle Calculation of the Hydrogen Adsorption and Diffusion Characteristics at an Ni<sub>3</sub>Al/Ni Interface.
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- Surface & Interface Analysis: SIA, 2024, v. 56, n. 12, p. 832, doi. 10.1002/sia.7351
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- Article
Combined Experimental and Periodic DFT Study of the Size Dependence of Adsorption Properties of Oxide‐Supported Metal Nanoclusters: A Case of NO on Ni/Al<sub>2</sub>O<sub>3</sub>.
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- Surface & Interface Analysis: SIA, 2024, v. 56, n. 12, p. 842, doi. 10.1002/sia.7350
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- Article
Publisher Correction: Density functional theory study of two-dimensional hybrid organic-inorganic perovskites: frontier level alignment and chirality-induced spin splitting.
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- 2024
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- Correction Notice
Mulliken Charge Characteristics of Titanocene Dicarboranyl: Specifics of the Use of Polarization and Diffuse Wave Functions.
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- High Energy Chemistry, 2024, v. 58, n. 6, p. 608, doi. 10.1134/S0018143924700607
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- Article
A Review on Fabrication and Quantum Chemical Designing of Organic Solar Cells: Role of DFT and Machine Learning Technologies.
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- High Energy Chemistry, 2024, v. 58, n. 6, p. 583, doi. 10.1134/S0018143924700644
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- Article
Magnetism in two-dimensional CoX<sub>2</sub> (X = S, Se, and Te), from monolayer to bulk layered structures.
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- Canadian Journal of Physics, 2024, v. 102, n. 11, p. 604, doi. 10.1139/cjp-2024-0049
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- Article
Influence of oxygen impurities in generating ferromagnetism in GaN doped with Mn, Fe, and Cr.
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- Journal of Materials Science: Materials in Electronics, 2024, v. 35, n. 31, p. 1, doi. 10.1007/s10854-024-13701-2
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- Article
New stable rare earth Ti-based semiconductor pyrochlore oxides for low-cost energy applications.
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- Journal of Materials Science, 2024, v. 59, n. 41, p. 19558, doi. 10.1007/s10853-024-10149-x
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- Article
Unsupervised representation learning of Kohn–Sham states and consequences for downstream predictions of many-body effects.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-53748-7
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- Article
Local Electric Field Accelerates Zn<sup>2+</sup> Diffusion Kinetics for Zn‐V Battery.
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- Advanced Energy Materials, 2024, v. 14, n. 41, p. 1, doi. 10.1002/aenm.202402416
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- Article
Observation of floating surface state in obstructed atomic insulator candidate NiP<sub>2</sub>.
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- NPJ Quantum Materials, 2024, v. 9, n. 1, p. 1, doi. 10.1038/s41535-024-00699-3
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- Article
Design, synthesis, biological evaluation and computational studies of 4-Aminopiperidine-3, 4-dihyroquinazoline-2-uracil derivatives as promising antidiabetic agents.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-77481-9
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- Article
An analysis of the textural properties of activated carbons obtained from biomass via the LBET, NLDFT and QSDFT methods.
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- Scientific Reports, 2024, v. 14, n. 1, p. 1, doi. 10.1038/s41598-024-76297-x
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- Article
Electronic, optical and photocatalytic properties of 2D penta-Pd<sub>2</sub>Pt<sub>2</sub>P<sub>4</sub>X<sub>2</sub>Y<sub>2</sub> (X ≠ Y = S, Se, Te) Janus monolayers: a first principles study.
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- Optical & Quantum Electronics, 2024, v. 56, n. 10, p. 1, doi. 10.1007/s11082-024-07624-9
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- Article
Computational analysis of the X<sub>2</sub>H<sub>3</sub>I (X=Ca or Sr) compounds for hydrogen storage: A DFT approach.
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- Optical & Quantum Electronics, 2024, v. 56, n. 10, p. 1, doi. 10.1007/s11082-024-07577-z
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- Article
A first-principle investigation of the effect of S, Se, and Te impurities on the optical and thermoelectric properties of LaAlO<sub>3</sub> and KNbO<sub>3</sub> compounds for photovoltaic applications.
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- Optical & Quantum Electronics, 2024, v. 56, n. 10, p. 1, doi. 10.1007/s11082-024-07414-3
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- Article
Hybriddichtefunktionale – die nächste Generation/Trendbericht Theoretische Chemie 2024 (3/3).
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- Nachrichten aus der Chemie, 2024, v. 72, n. 11, p. 55, doi. 10.1002/nadc.20244145553
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- Article
Adsorption and Sensing Properties of Ni-Modified InSe Monolayer Towards Toxic Gases: A DFT Study.
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- Chemosensors, 2024, v. 12, n. 10, p. 219, doi. 10.3390/chemosensors12100219
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- Article
Solvent-Mediated Rate Deceleration of Diels–Alder Reactions for Enhanced Selectivity: Quantum Mechanical Insights.
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- Chemistry (2624-8549), 2024, v. 6, n. 5, p. 1312, doi. 10.3390/chemistry6050076
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- Article
Structural and Electronic Properties of U5M+ and T5M+ (U = Uracil, T = Thymine, M = Ag and Au) Cluster Cations.
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- Crystals (2073-4352), 2024, v. 14, n. 10, p. 865, doi. 10.3390/cryst14100865
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- Article
Density Functional Theory Study of Lanthanide Monoxides under High Pressure: Pressure-Induced B1–B2 Transition.
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- Crystals (2073-4352), 2024, v. 14, n. 10, p. 831, doi. 10.3390/cryst14100831
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- Article
Study of oxide-based nano cluster X<sub>3</sub>O<sub>4</sub> (X = Ti, Fe and Zn) for biomedical applications: a CDFT approach.
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- Journal of Mathematical Chemistry, 2024, v. 62, n. 10, p. 2827, doi. 10.1007/s10910-023-01569-2
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- Article
Electrode Materials for NO Electroreduction Based on Dithiolene Metal–Organic Frameworks: A Theoretical Study.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 739, doi. 10.3390/catal14100739
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- Article
Pd-Co Supported on Anodized Aluminium for VOCs Abatement: Reaction Mechanism, Kinetics and Applicability as Monolithic Catalyst.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 736, doi. 10.3390/catal14100736
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- Article
Insights into the Effect of Crystal Facets and Sulfur Defects on the Product Selectivity of Various CdS Configurations for CO 2 Photoreduction: A DFT Study.
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- Catalysts (2073-4344), 2024, v. 14, n. 10, p. 688, doi. 10.3390/catal14100688
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- Article
Highly tunable ground and excited state excitonic dipoles in multilayer 2H-MoSe<sub>2</sub>.
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- Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-48476-x
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- Article
Synthesis and Optical-Electronic Characterization of Nickel Pyro-Vanadate A<sub>2</sub>NiV<sub>2</sub>O<sub>7</sub> (A = Na, Ag) Semiconductors: Experimental, DFT, and Hybrid-DFT Approaches.
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- Journal of Electronic Materials, 2024, v. 53, n. 11, p. 6585, doi. 10.1007/s11664-024-11408-y
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- Article
Computational Modeling of Electronic, Valence Band Offset, and Thermoelectric Transport Properties of SrTiO<sub>3</sub>/LaCrO<sub>3</sub> Heterostructures.
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- Journal of Electronic Materials, 2024, v. 53, n. 11, p. 6736, doi. 10.1007/s11664-024-11374-5
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- Article
Photocatalytic and Antibacterial Activities of Alternanthera dentata Mediated Bio-nanocomposite of CuO Nanoparticles and DFT Study on the Selective Capping Behavior of Phytocompounds.
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- Journal of Electronic Materials, 2024, v. 53, n. 10, p. 6508, doi. 10.1007/s11664-024-11344-x
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- Article
Structural, Magnetic, and Magnetocaloric Effects of La<sub>0.8</sub>Sr<sub>0.2</sub>MnO<sub>3</sub> Manganites by Doping with f-Orbital Ions Through First-Principles Calculations.
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- Journal of Electronic Materials, 2024, v. 53, n. 10, p. 5769, doi. 10.1007/s11664-024-11312-5
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- Article
Enhanced Transport Parameters of Transition Metal Dichalcogenide-Based Double-Barrier Magnetic Tunnel Junction.
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- Journal of Electronic Materials, 2024, v. 53, n. 9, p. 5505, doi. 10.1007/s11664-024-11267-7
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- Article
Studies of Gamma Ray Shielding Properties of Lead-Free Tungsten-Borate-Tellurite Glasses (xWO<sub>3</sub>-20B<sub>2</sub>O<sub>3</sub>-(80 − x)TeO<sub>2</sub>); (x = 10, 15, 20 and 25).
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- Journal of Electronic Materials, 2024, v. 53, n. 9, p. 5696, doi. 10.1007/s11664-024-11262-y
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- Article
Nitrogen-Doped Graphene Quantum Dots for Efficient Detection of Toxic Gas.
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- Journal of Electronic Materials, 2024, v. 53, n. 7, p. 3569, doi. 10.1007/s11664-024-11123-8
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- Article
First-Principles Study of the Electronic and Optical Properties of Sn-BeO Heterostructure.
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- Journal of Electronic Materials, 2024, v. 53, n. 7, p. 3746, doi. 10.1007/s11664-024-11031-x
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- Article
Theoretical Insights into Band Gap Tuning Through Cu Doping and Ga Vacancy in GaSe Monolayer: A First-Principles Perspective.
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- Journal of Electronic Materials, 2024, v. 53, n. 5, p. 2398, doi. 10.1007/s11664-024-10977-2
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- Article
Deeper Insights on the Nonlinear Optical Properties of O-acylated Pyrazoles.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1868, doi. 10.1007/s11664-024-10954-9
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- Article
Trivalent Atom Defect-Complex Induced Defect Levels in Germanium for Enhanced Ge‑Based Device Performance.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1903, doi. 10.1007/s11664-023-10902-z
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- Article
Filling the Cyan Gap in wLEDs with Ba<sub>2</sub>MgWO<sub>6</sub>:Bi<sup>3+</sup> Solid Solution for Full-Spectrum LED Illumination.
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- Journal of Electronic Materials, 2024, v. 53, n. 4, p. 1839, doi. 10.1007/s11664-024-10915-2
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- Article
The Sensitizing Effect of Enhanced NO<sub>2</sub> Gas Sensing at Near-Room Temperature Using Pd-Decorated VO<sub>2</sub> Nanowires.
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- Journal of Electronic Materials, 2024, v. 53, n. 3, p. 1461, doi. 10.1007/s11664-023-10878-w
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- Article
Effect of Hydrostatic Pressure on the Thermoelectric Properties of a p-type HfIrBi Compound.
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- Journal of Electronic Materials, 2024, v. 53, n. 1, p. 322, doi. 10.1007/s11664-023-10784-1
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- Article
Electron Energy Loss Spectra of Mo<sub>2</sub>TMC<sub>2</sub>O<sub>2</sub> (TM = Ti, Zr and Hf) Ordered Double Transition Metals MXenes.
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- Journal of Electronic Materials, 2023, v. 52, n. 12, p. 8065, doi. 10.1007/s11664-023-10722-1
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- Article
Performance Analysis of MoTe<sub>2</sub>/MoSe<sub>2</sub> and MoTe<sub>2</sub>/WSe<sub>2</sub> Heterostructure Double-Gate MOSFET.
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- Journal of Electronic Materials, 2023, v. 52, n. 11, p. 7694, doi. 10.1007/s11664-023-10696-0
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- Article
Study on High-Efficiency Double Perovskite/Silicon Heterojunction Tandem Cells with Sb-Doped Cs<sub>2</sub>AgBiBr<sub>6</sub>.
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- Journal of Electronic Materials, 2023, v. 52, n. 11, p. 7728, doi. 10.1007/s11664-023-10692-4
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- Article
First-Principles Analysis of CuMg<sub>2</sub>InS<sub>4</sub>: Insights into Optical, Piezoelectric, and Thermoelectric Properties.
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- Journal of Electronic Materials, 2023, v. 52, n. 10, p. 6778, doi. 10.1007/s11664-023-10609-1
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- Article
Role of Main Group Nonmetal Dopants on the Electronic Properties of the TcS<sub>2</sub> Monolayer Revealed by Density Functional Theory.
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- Journal of Electronic Materials, 2023, v. 52, n. 9, p. 5931, doi. 10.1007/s11664-023-10513-8
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- Article
Optimization of Epoxy Resin Crosslinking Network Structures and Control of Electron Transport Behavior Using Chloride Ions.
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- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5575, doi. 10.1007/s11664-023-10488-6
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- Article
Strain Engineering on the Optoelectronic Properties of CsPbI<sub>3</sub> Halide Perovskites: Ab-Initio Investigation.
- Published in:
- Journal of Electronic Materials, 2023, v. 52, n. 8, p. 5430, doi. 10.1007/s11664-023-10476-w
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- Article